Protein folding, molecular docking, drug design: The role of the derivative "Drift" in complex systems dynamics

Corrado Giannantoni

Research output: Contribution to conferencePaper

2 Citations (Scopus)

Abstract

The relevance of Protein Folding is widely recognized. It is also well-known, however, that it is one of the dynamic problems in TDC considered as being intractable. In addition, even in the case of solutions obtainable in reasonable computation time, these always present a "drift" between the foreseen behavior of the biological system analyzed and the corresponding experimental results. A drift which is much more marked as the order of the system increases. Both the "intractability" of the problem and the above-mentioned "drifts", as well as the insolubility of the problem in explicit terms (or at least in a closed form), can be overcome by starting from a different gnoseological approach. This suggests a new definition of derivative, the "incipient" derivative. The solution to the "Three-body Problem" obtained by means of IDC, and its extension to any number of bodies, allows us to assert that the folding of even a macroscopic protein, such as dystrophin for example, made up of about 100,000 atoms, can be carried out in a few minutes, when the model is run on next generation computers (1 Petaflop). The same methodology can also be applied to both Molecular Docking and computer-aided Drug Design.
Original languageEnglish
Publication statusPublished - 2010
Externally publishedYes
Event1st International Conference on Bioinformatics, BIOINFORMATICS 2010 - , Spain
Duration: 1 Jan 2010 → …

Conference

Conference1st International Conference on Bioinformatics, BIOINFORMATICS 2010
CountrySpain
Period1/1/10 → …

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All Science Journal Classification (ASJC) codes

  • Biomedical Engineering
  • Health Informatics
  • Health Information Management

Cite this

Giannantoni, C. (2010). Protein folding, molecular docking, drug design: The role of the derivative "Drift" in complex systems dynamics. Paper presented at 1st International Conference on Bioinformatics, BIOINFORMATICS 2010, Spain.